8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline

C41H30N2O2 — CID 90297316

IUPAC8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(-c3ccccc3)n3nc(-c4ccccc4)c(-c4cccc(-c5cccc6ccccc56)c4)c3c2cc1OC
InChIInChI=1S/C41H30N2O2/c1-44-37-25-32-24-36(28-14-5-3-6-15-28)43-41(35(32)26-38(37)45-2)39(40(42-43)29-16-7-4-8-17-29)31-20-11-19-30(23-31)34-22-12-18-27-13-9-10-21-33(27)34/h3-26H,1-2H3
InChIKeyYFELNMGDFJPXLE-UHFFFAOYSA-N
MW582.70 g/mol
LogP10.33
Rot. Bonds6

About 8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline

8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297316) has the molecular formula C41H30N2O2 and a molecular weight of 582.70 g/mol. Its IUPAC name is 8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID90297316
Molecular FormulaC41H30N2O2
Molecular Weight582.70 g/mol
Exact Mass582.23
IUPAC Name8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(-c3ccccc3)n3nc(-c4ccccc4)c(-c4cccc(-c5cccc6ccccc56)c4)c3c2cc1OC
InChIInChI=1S/C41H30N2O2/c1-44-37-25-32-24-36(28-14-5-3-6-15-28)43-41(35(32)26-38(37)45-2)39(40(42-43)29-16-7-4-8-17-29)31-20-11-19-30(23-31)34-22-12-18-27-13-9-10-21-33(27)34/h3-26H,1-2H3
InChIKeyYFELNMGDFJPXLE-UHFFFAOYSA-N
XLogP10.33
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 90297316) is 8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline is COc1cc2cc(-c3ccccc3)n3nc(-c4ccccc4)c(-c4cccc(-c5cccc6ccccc56)c4)c3c2cc1OC.
What is the InChIKey of 8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is YFELNMGDFJPXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N2O2/c1-44-37-25-32-24-36(28-14-5-3-6-15-28)43-41(35(32)26-38(37)45-2)39(40(42-43)29-16-7-4-8-17-29)31-20-11-19-30(23-31)34-22-12-18-27-13-9-10-21-33(27)34/h3-26H,1-2H3.
What are the key properties of 8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 582.70 g/mol, XLogP of 10.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).